CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08611 (8226)

Formula C₁₄H₁₁F₃O₂

MW 268.24

InChIKey AGXPXFPIOHNDAN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 3.142

PSA 29.46

MR 64.2128

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.6843

PM7_Total_Energy_ev -3854.50742

PM7_Electronic_Energy_ev -22740.91932

PM7_Dipole_Debye 4.05796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.554

PM7_LUMO_Energy_ev -0.582

PM7_COSMO_Area_square_ang 261.3

PM7_COSMO_Volue_cubic_ang 296.39

PM7_Electron_Affinity_ev 0.582

PM7_Ionization_Energy_ev 9.554

PM7_Energy_Gap_ev 8.972

PM7_Global_Hardness_ev 4.486

PM7_Global_Softness_ev 0.22291573785109228

PM7_Chemical_Potential_ev -5.068

PM7_Electronigativity_ev 5.068

PM7_Back_Donation_Energy_ev -1.1215

PM7_Electrophilicity_ev 2.862753455193937

OPENEYE_Name 2-[2-(2,3,4-trifluorophenyl)phenoxy]ethanol

SMILES c1ccc(c(c1)c2ccc(c(c2F)F)F)OCCO

Canonical_SMILES OCCOc1ccccc1c1ccc(c(c1F)F)F

InChI 1/C14H11F3O2/c15-11-6-5-10(13(16)14(11)17)9-3-1-2-4-12(9)19-8-7-18/h1-6,18H,7-8H2

InChI_3D 1S/C14H11F3O2/c15-11-6-5-10(13(16)14(11)17)9-3-1-2-4-12(9)19-8-7-18/h1-6,18H,7-8H2

AuxInfo 1/0/N:1,2,3,5,4,6,13,14,7,8,10,9,11,12,17,18,19,15,16/rA:30nCCCCCCCCCCCCCCOOFFFHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4s7;d5s7;s6;d8;d10s11;;s13;s13;s9s14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7394,3.0002,0;-.8675,1.5027,0;2.6047,3.5014,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;3.4745,2.9975,0;2.6048,1.4962,0;3.4789,1.9924,0;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;0,3.0104,0;4.3398,3.4987,0;2.6003,.4962,0;4.3442,1.4911,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3068,3.2508,0;-1.3012,1.7514,0;2.6048,4.0014,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-3.0311,4.2604,0;

Duplicates DB08611

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08611.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08611.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08611.sdf

Formula	C₁₄H₁₁F₃O₂
MW	268.24
InChIKey	AGXPXFPIOHNDAN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	3.142
PSA	29.46
MR	64.2128
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.6843
PM7_Total_Energy_ev	-3854.50742
PM7_Electronic_Energy_ev	-22740.91932
PM7_Dipole_Debye	4.05796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.554
PM7_LUMO_Energy_ev	-0.582
PM7_COSMO_Area_square_ang	261.3
PM7_COSMO_Volue_cubic_ang	296.39
PM7_Electron_Affinity_ev	0.582
PM7_Ionization_Energy_ev	9.554
PM7_Energy_Gap_ev	8.972
PM7_Global_Hardness_ev	4.486
PM7_Global_Softness_ev	0.22291573785109228
PM7_Chemical_Potential_ev	-5.068
PM7_Electronigativity_ev	5.068
PM7_Back_Donation_Energy_ev	-1.1215
PM7_Electrophilicity_ev	2.862753455193937
OPENEYE_Name	2-[2-(2,3,4-trifluorophenyl)phenoxy]ethanol
SMILES	c1ccc(c(c1)c2ccc(c(c2F)F)F)OCCO
Canonical_SMILES	OCCOc1ccccc1c1ccc(c(c1F)F)F
InChI	1/C14H11F3O2/c15-11-6-5-10(13(16)14(11)17)9-3-1-2-4-12(9)19-8-7-18/h1-6,18H,7-8H2
InChI_3D	1S/C14H11F3O2/c15-11-6-5-10(13(16)14(11)17)9-3-1-2-4-12(9)19-8-7-18/h1-6,18H,7-8H2
AuxInfo	1/0/N:1,2,3,5,4,6,13,14,7,8,10,9,11,12,17,18,19,15,16/rA:30nCCCCCCCCCCCCCCOOFFFHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4s7;d5s7;s6;d8;d10s11;;s13;s13;s9s14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7394,3.0002,0;-.8675,1.5027,0;2.6047,3.5014,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;3.4745,2.9975,0;2.6048,1.4962,0;3.4789,1.9924,0;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;0,3.0104,0;4.3398,3.4987,0;2.6003,.4962,0;4.3442,1.4911,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3068,3.2508,0;-1.3012,1.7514,0;2.6048,4.0014,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-3.0311,4.2604,0;
Duplicates	DB08611
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08611.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08611.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08611.sdf